dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate

C14H20O5 — CID 102151056

IUPACdimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate
SMILESCC#CCC(C/C=C\COC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-6-9-14(12(15)18-3,13(16)19-4)10-7-8-11-17-2/h7-8H,9-11H2,1-4H3/b8-7-
InChIKeyMJBNHXMAMRQSMS-FPLPWBNLSA-N
MW268.31 g/mol
LogP1.32
Rot. Bonds7

About dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate (PubChem CID 102151056) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate
PubChem CID102151056
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namedimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate
SMILESCC#CCC(C/C=C\COC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H20O5/c1-5-6-9-14(12(15)18-3,13(16)19-4)10-7-8-11-17-2/h7-8H,9-11H2,1-4H3/b8-7-
InChIKeyMJBNHXMAMRQSMS-FPLPWBNLSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
diethyl 2-[(E)-hex-2-enyl]-2-prop-2-ynylpropanedioate
CID 101198582
dimethyl 2-[(E)-but-2-enyl]-2-(4,4-dimethylpent-2-ynyl)propanedioate
CID 102377337
Diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-[(E)-but-2-enyl]-2-but-2-ynylpropanedioate
CID 10934406
dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 10999126
Dimethyl 2-(3-methyl-2-butenyl)-2-(2-propynyl)malonate
CID 11276454
diethyl 2-allyl-2-((2E)-2-butenyl)malonate
CID 13290728
diethyl 2,2-bis[(E)-but-2-enyl]propanedioate
CID 13976356
diethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 23246569
dimethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 10446492

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate (CID 102151056) is dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate is CC#CCC(C/C=C\COC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate?
The InChIKey is MJBNHXMAMRQSMS-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-9-14(12(15)18-3,13(16)19-4)10-7-8-11-17-2/h7-8H,9-11H2,1-4H3/b8-7-.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(Z)-4-methoxybut-2-enyl]propanedioate is sourced from PubChem (CID 102151056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).